2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 264710
• Molecular Formular: C13H11F3N2O3S
• Molecular Mass: 332.2982496
• Monoisotopic Mass: 332.04424788
• SMILES: c1(nc(cs1)c1ccc(cc1)OC)NC(=O)OCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-20-9-4-2-8(3-5-9)10-6-22-11(17-10)18-12(19)21-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
• InChIKey: OKHDLLWCCSGXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate

Database IDs

• MDL Number: MFCD18380593
• PubChem SID: 164320620
• PubChem CID: 50989248

CALCULATED PROPERTIES

• Acid pKa: 12.104331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0037847
• LogD (pH = 7.4): 4.0037827
• Log P: 4.003791
• Molar Refractivity: 73.9038 cm^3
• Polarizability: 28.401714 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.594

Product Information

• Purity: 95%